azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C10H16N4O8 — CID 70504522

IUPACazanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESNC(=O)c1[nH]cnc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[NH4+]
InChIInChI=1S/C10H13N3O8.H3N/c11-7(17)2-8(13-1-12-2)21-10-5(16)3(14)4(15)6(20-10)9(18)19;/h1,3-6,10,14-16H,(H2,11,17)(H,12,13)(H,18,19);1H3/t3-,4-,5+,6-,10-;/m0./s1
InChIKeyLLJOKBXUNNVPRV-GLHOPGBLSA-N
MW320.26 g/mol
LogP-4.18
Rot. Bonds4

About azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 70504522) has the molecular formula C10H16N4O8 and a molecular weight of 320.26 g/mol. Its IUPAC name is azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameazanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID70504522
Molecular FormulaC10H16N4O8
Molecular Weight320.26 g/mol
Exact Mass320.10
IUPAC Nameazanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESNC(=O)c1[nH]cnc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[NH4+]
InChIInChI=1S/C10H13N3O8.H3N/c11-7(17)2-8(13-1-12-2)21-10-5(16)3(14)4(15)6(20-10)9(18)19;/h1,3-6,10,14-16H,(H2,11,17)(H,12,13)(H,18,19);1H3/t3-,4-,5+,6-,10-;/m0./s1
InChIKeyLLJOKBXUNNVPRV-GLHOPGBLSA-N
XLogP-4.18
TPSA227.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 5-4.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 70504522) is azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate is NC(=O)c1[nH]cnc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[NH4+].
What is the InChIKey of azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is LLJOKBXUNNVPRV-GLHOPGBLSA-N. The full InChI is InChI=1S/C10H13N3O8.H3N/c11-7(17)2-8(13-1-12-2)21-10-5(16)3(14)4(15)6(20-10)9(18)19;/h1,3-6,10,14-16H,(H2,11,17)(H,12,13)(H,18,19);1H3/t3-,4-,5+,6-,10-;/m0./s1.
What are the key properties of azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 320.26 g/mol, XLogP of -4.18, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S,3S,4S,5R,6S)-6-[(5-carbamoyl-1H-imidazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 70504522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).